1-(6-hydroxy-6-methyl-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)propan-1-one

C13H18O2 — CID 18547362

IUPAC1-(6-hydroxy-6-methyl-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)propan-1-one
SMILESC=C(C)C1=CC(C)(O)C(C(=O)CC)C=C1
InChIInChI=1S/C13H18O2/c1-5-12(14)11-7-6-10(9(2)3)8-13(11,4)15/h6-8,11,15H,2,5H2,1,3-4H3
InChIKeyWSNJGKKVNMLQPC-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.40
Rot. Bonds3

About 1-(6-hydroxy-6-methyl-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)propan-1-one

1-(6-hydroxy-6-methyl-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)propan-1-one (PubChem CID 18547362) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 1-(6-hydroxy-6-methyl-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(6-hydroxy-6-methyl-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)propan-1-one
PubChem CID18547362
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name1-(6-hydroxy-6-methyl-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)propan-1-one
SMILESC=C(C)C1=CC(C)(O)C(C(=O)CC)C=C1
InChIInChI=1S/C13H18O2/c1-5-12(14)11-7-6-10(9(2)3)8-13(11,4)15/h6-8,11,15H,2,5H2,1,3-4H3
InChIKeyWSNJGKKVNMLQPC-UHFFFAOYSA-N
XLogP2.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(6-hydroxy-6-methyl-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)propan-1-one?
The IUPAC name of 1-(6-hydroxy-6-methyl-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)propan-1-one (CID 18547362) is 1-(6-hydroxy-6-methyl-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)propan-1-one.
What is the SMILES notation for 1-(6-hydroxy-6-methyl-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)propan-1-one?
The canonical SMILES for 1-(6-hydroxy-6-methyl-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)propan-1-one is C=C(C)C1=CC(C)(O)C(C(=O)CC)C=C1.
What is the InChIKey of 1-(6-hydroxy-6-methyl-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)propan-1-one?
The InChIKey is WSNJGKKVNMLQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-5-12(14)11-7-6-10(9(2)3)8-13(11,4)15/h6-8,11,15H,2,5H2,1,3-4H3.
What are the key properties of 1-(6-hydroxy-6-methyl-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)propan-1-one?
1-(6-hydroxy-6-methyl-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)propan-1-one has a molecular weight of 206.28 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-hydroxy-6-methyl-4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)propan-1-one is sourced from PubChem (CID 18547362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).